4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

C32H29N5O6 — CID 22225225

IUPAC4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-n3c(=O)ccc4c(C)nc(Oc5ccc(CC(N)=O)cc5)nc43)cc2)cc1OC
InChIInChI=1S/C32H29N5O6/c1-19-25-13-15-29(39)37(30(25)36-32(35-19)43-24-11-4-20(5-12-24)17-28(33)38)23-9-7-22(8-10-23)31(40)34-18-21-6-14-26(41-2)27(16-21)42-3/h4-16H,17-18H2,1-3H3,(H2,33,38)(H,34,40)
InChIKeyUMRZCVNLOZRMLE-UHFFFAOYSA-N
MW579.61 g/mol
LogP3.86
Rot. Bonds10

About 4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (PubChem CID 22225225) has the molecular formula C32H29N5O6 and a molecular weight of 579.61 g/mol. Its IUPAC name is 4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
PubChem CID22225225
Molecular FormulaC32H29N5O6
Molecular Weight579.61 g/mol
Exact Mass579.21
IUPAC Name4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-n3c(=O)ccc4c(C)nc(Oc5ccc(CC(N)=O)cc5)nc43)cc2)cc1OC
InChIInChI=1S/C32H29N5O6/c1-19-25-13-15-29(39)37(30(25)36-32(35-19)43-24-11-4-20(5-12-24)17-28(33)38)23-9-7-22(8-10-23)31(40)34-18-21-6-14-26(41-2)27(16-21)42-3/h4-16H,17-18H2,1-3H3,(H2,33,38)(H,34,40)
InChIKeyUMRZCVNLOZRMLE-UHFFFAOYSA-N
XLogP3.86
TPSA147.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide
CID 22225176
4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
CID 22225088
4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid
CID 22225128
4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 22225076
4-[2-(4-fluorophenoxy)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
CID 22225040
N-(3,4-dimethoxyphenyl)-4-[2-(2-methoxyethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
CID 22225133
4-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 23087734
methyl 5-[[[4-(4-carbamoylphenoxy)benzoyl]amino]methyl]-2-methoxybenzoate
CID 56545707
N-(3,4-dimethoxyphenyl)-4-[4-methyl-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
CID 22225231
N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide
CID 107023018
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289182

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (CID 22225225) is 4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(-n3c(=O)ccc4c(C)nc(Oc5ccc(CC(N)=O)cc5)nc43)cc2)cc1OC.
What is the InChIKey of 4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The InChIKey is UMRZCVNLOZRMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O6/c1-19-25-13-15-29(39)37(30(25)36-32(35-19)43-24-11-4-20(5-12-24)17-28(33)38)23-9-7-22(8-10-23)31(40)34-18-21-6-14-26(41-2)27(16-21)42-3/h4-16H,17-18H2,1-3H3,(H2,33,38)(H,34,40).
What are the key properties of 4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide has a molecular weight of 579.61 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 22225225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).